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5,6-Dimethoxy-1-Indanone
CAS: 2107-69-9 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2107-69-9
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
5,6-Dimethoxy-1-Indanone
1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-
1-Indanone, 5,6-dimethoxy-
2,3-Dihydro-5,6-dimethoxy-1H-inden-1-one
5,6-Dimethoxy-1-indanone
NSC 401450
5,6-Dimethoxy-2,3-dihydro-1H-inden-1-one
2,3-Dihydro-5,6-dimethoxyinden-1-one
Identifiers:
SMILES:
COc1cc2c(cc1OC)C(=O)CC2
InChI:
InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
138-139 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
120 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21399999999994 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Boiling Point | 138-139 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC(OC)=C(OC)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHMQOBPGHZFGLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 5,6-Dimethoxy-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.8327 | RDKit |
| Molar Refractivity | 52.197500000000026 | RDKit |
